carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H17N3O7S2 — CID 69338435

About carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 69338435) has the molecular formula C16H17N3O7S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 69338435
• Molecular Formula: C16H17N3O7S2
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.05
• IUPAC Name: carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)OCOC(N)=O)=CCSC21
• InChI: InChI=1S/C16H17N3O7S2/c1-24-16(18-11(20)7-9-3-2-5-27-9)13(22)19-10(4-6-28-14(16)19)12(21)25-8-26-15(17)23/h2-5,14H,6-8H2,1H3,(H2,17,23)(H,18,20)
• InChIKey: PJZPAVUHLJBAJJ-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 137.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 69338435) is carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)OCOC(N)=O)=CCSC21.

What is the InChIKey of carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PJZPAVUHLJBAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S2/c1-24-16(18-11(20)7-9-3-2-5-27-9)13(22)19-10(4-6-28-14(16)19)12(21)25-8-26-15(17)23/h2-5,14H,6-8H2,1H3,(H2,17,23)(H,18,20).

What are the key properties of carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyloxymethyl 7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 69338435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).